Mrv1652305271900072D          

 17 18  0  0  0  0            999 V2000
 9992.1384 9990.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3507 9990.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8832 9992.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1685 9991.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3571 9991.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7866 9993.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3585 9991.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0729 9992.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0729 9993.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3585 9993.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6440 9993.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6440 9992.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2615 9992.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9289 9991.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.6741 9991.0808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9990.8490 9991.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9990.5940 9991.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15  1  1  1  0  0  0
 14 12  1  1  0  0  0
 17  3  1  1  0  0  0
 16  2  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003932

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <INCHI_KEY>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <FORMULA>
C9H13N3O5

> <MOLECULAR_WEIGHT>
243.2166

> <EXACT_MASS>
243.085520541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.532482120749137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.7975172843333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933688762534231

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553240841265485

> <JCHEM_PKA_STRONGEST_BASIC>
-0.06234248538184939

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
54.5448

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytarabine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4978

> <NAME>
Cytarabine

> <CAS>
147-94-4

> <SYNONYMS>
(beta-D-arabinofuranosyl)cytosine; 1-Arabinofuranosylcytosine; 1-beta -D-Arabinofaranosylcytosine; 1-beta -D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone; 1-beta -D-Arabinofuranosylcytosine; 1-beta-D-Arabinofaranosylcytosine; 1-beta-D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone; 1-beta-D-Arabinofuranosyl-Cytosine; 1-beta-D-Arabinofuranosylcytosine; 1-beta-D-Arabinofuranosylcytosine, Cytosine Arabinoside; 1-beta-D-Arabinosyl-Cytosine; 1-beta-D-Arabinosylcytosine; 1beta -Arabinofuranasylcytosine; 1beta -D-Arabinofuranosylcytosine; 1beta -D-Arabinosylcytosine; 1beta-Arabinofuranasylcytosine; 1beta-D-Arabinofuranosylcytosine; 1beta-D-Arabinosylcytosine; 2(1H)-Pyrimidinone, 4-amino-1- -D-arabinofuranosyl; 4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin; 4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine; 4-Amino-1-b-D-arabinofuranosyl-2-(1H)-pyrimidinone; 4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone; 4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one; 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one; Alexan; Ara-C; Arabinan; Arabinocytidine; Arabinofuranosyl Cytidine; Arabinofuranosylcytosine; Arabinosylcytosine; Arabitin; AraC; Aracytidine; Aracytin; Aracytine; Arafcyt; beta -arabinosylcytosine; beta -cytosine arabinoside; beta -D-arabinosylcytosine; beta-Ara c; beta-Arabinosylcytosine; beta-Cytosine arabinoside; beta-D-Arabinosylcytosine; Citarabina; Cytarabin; Cytarabina; Cytarabine liposome injection; Cytarabinoside; Cytarabinum; Cytonal; Cytosar; Cytosar-U; Cytosine 1-beta-D-arabinofuranoside; Cytosine arabinofuranoside; Cytosine arabinose; Cytosine arabinoside; Cytosine beta-D-arabinofuranoside; Cytosine beta-D-arabinoside; Cytosine, beta -D-arabinoside; Cytosine, beta-D-arabinoside; Cytosine-1-beta-D-arabinofuranoside; Cytosine-1-beta-D-arabinofuranoside hydrochloride; Cytosine-beta -arabinoside; Cytosine-beta -D-arabinofuranoside; Cytosine-beta-arabinoside; Cytosine-beta-D-arabinofuranoside; cytosine-β-D-arabinofuranoside; Cytosinearabinoside; Depocyt; Depocyte; Erpalfa; Iretin; Spongocytidine; Tarabine; Udicil

> <TYPES>
Drug; Antimetabolite, Antineoplastic; Immunosuppressive Agent; Antiviral Agent; Metabolite; Synthetic Compound

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